smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H]([NH2+]Cc1ccc(F)c(F)c1O)c1ccccc1C(F)(F)F ZINC000897330595 1028317388 /nfs/dbraw/zinc/31/73/88/1028317388.db2.gz ZFMZOQIWJVTTJU-CYBMUJFWSA-N -1 2 347.283 3.512 20 10 EHCDLM OC[C@H]([NH2+]Cc1ccc(F)c(F)c1O)c1ccccc1C(F)(F)F ZINC000897330597 1028317129 /nfs/dbraw/zinc/31/71/29/1028317129.db2.gz ZFMZOQIWJVTTJU-ZDUSSCGKSA-N -1 2 347.283 3.512 20 10 EHCDLM C[C@@H]([NH2+][C@@H](c1nccn1C)c1cccc(F)c1)c1cc(F)ccc1O ZINC000184960067 1032347885 /nfs/dbraw/zinc/34/78/85/1032347885.db2.gz SYTSDRNKVRGCSC-KZULUSFZSA-N -1 2 343.377 3.844 20 10 EHCDLM [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000769314306 1133259639 /nfs/dbraw/zinc/25/96/39/1133259639.db2.gz XIGYSWNIAVHICT-CYBMUJFWSA-N -1 2 326.227 3.733 20 10 EHCDLM Oc1c(Br)cccc1C[N@@H+]1CCC[C@@H]1c1ccncc1 ZINC000809728811 1135872588 /nfs/dbraw/zinc/87/25/88/1135872588.db2.gz IPEBJXMTRWZYSZ-OAHLLOKOSA-N -1 2 333.229 3.887 20 10 EHCDLM Oc1cc(F)c(Br)cc1C[N@@H+]1CCC[C@@H](C(F)F)C1 ZINC001144306937 1137270728 /nfs/dbraw/zinc/27/07/28/1137270728.db2.gz XDROFDTWKRVWRX-MRVPVSSYSA-N -1 2 338.167 3.771 20 10 EHCDLM Oc1c(Cl)cccc1C[NH+]1CCC(Oc2ncccc2F)CC1 ZINC000278257754 1029848887 /nfs/dbraw/zinc/84/88/87/1029848887.db2.gz NFRGUZVMXJVHIW-UHFFFAOYSA-N -1 2 336.794 3.623 20 10 EHCDLM CCc1nnc([C@H](C)[NH2+][C@H](C)c2cc(Cl)c(Cl)cc2O)[nH]1 ZINC000278365630 1030401890 /nfs/dbraw/zinc/40/18/90/1030401890.db2.gz BSQZZQXIVGXRND-SFYZADRCSA-N -1 2 329.231 3.791 20 10 EHCDLM Cc1cc(Br)c(O)c(CN(C)Cc2ccns2)c1 ZINC000895453583 1024511024 /nfs/dbraw/zinc/51/10/24/1024511024.db2.gz OKNACSNBFCNJBH-UHFFFAOYSA-N -1 2 327.247 3.552 20 10 EHCDLM CCc1nnc([C@H](C)[NH2+][C@@H](C)c2cc(Cl)c(Cl)cc2O)[nH]1 ZINC000278365635 1030401855 /nfs/dbraw/zinc/40/18/55/1030401855.db2.gz BSQZZQXIVGXRND-YUMQZZPRSA-N -1 2 329.231 3.791 20 10 EHCDLM Oc1ccc(Cl)c(F)c1C[N@H+]1Cc2ncccc2N2CCC[C@H]2C1 ZINC001184217515 1133909446 /nfs/dbraw/zinc/90/94/46/1133909446.db2.gz FRSOMFVXRROVTL-LBPRGKRZSA-N -1 2 347.821 3.564 20 10 EHCDLM Oc1c(Br)cccc1C[N@@H+]1CCC[C@H]1c1ccncc1 ZINC000809728810 1135872439 /nfs/dbraw/zinc/87/24/39/1135872439.db2.gz IPEBJXMTRWZYSZ-HNNXBMFYSA-N -1 2 333.229 3.887 20 10 EHCDLM C[C@H](NCc1nnc(C2CC2)s1)c1cccc(C(F)(F)F)c1O ZINC000840892390 1027585419 /nfs/dbraw/zinc/58/54/19/1027585419.db2.gz ZEBGYUCDUBAXHQ-QMMMGPOBSA-N -1 2 343.374 3.991 20 10 EHCDLM COc1ccccc1S(=O)(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000120438246 1137267470 /nfs/dbraw/zinc/26/74/70/1137267470.db2.gz MEDKGGUOICPFTN-UHFFFAOYSA-N -1 2 348.207 3.508 20 10 EHCDLM CO[C@@H]1CC[N@H+](Cc2cc(Br)cc(F)c2O)CC1(C)C ZINC000894905144 1022127745 /nfs/dbraw/zinc/12/77/45/1022127745.db2.gz SMRXTHNUDLRYTC-CYBMUJFWSA-N -1 2 346.240 3.541 20 10 EHCDLM CO[C@H]1CC[N@H+](Cc2cc(Br)cc(F)c2O)CC1(C)C ZINC000894905147 1022126818 /nfs/dbraw/zinc/12/68/18/1022126818.db2.gz SMRXTHNUDLRYTC-ZDUSSCGKSA-N -1 2 346.240 3.541 20 10 EHCDLM Oc1cc(F)c(Br)cc1C[N@@H+]1CC[C@]2(CC2(F)F)C1 ZINC001144306999 1137270782 /nfs/dbraw/zinc/27/07/82/1137270782.db2.gz ZVQPOARTIJINFC-LBPRGKRZSA-N -1 2 336.151 3.525 20 10 EHCDLM C[C@@H]([NH2+][C@H](c1nccn1C)c1cccc(F)c1)c1cc(F)ccc1O ZINC000184960034 1032347209 /nfs/dbraw/zinc/34/72/09/1032347209.db2.gz SYTSDRNKVRGCSC-XIKOKIGWSA-N -1 2 343.377 3.844 20 10 EHCDLM CC(C)(C)c1ncc2c(n1)CC[N@@H+](Cc1c(O)cccc1Cl)C2 ZINC000529641081 1034331426 /nfs/dbraw/zinc/33/14/26/1034331426.db2.gz JCYQUMLDTHVEBM-UHFFFAOYSA-N -1 2 331.847 3.691 20 10 EHCDLM Oc1cc(F)c(Br)cc1C[N@@H+]1CC[C@@]2(CC2(F)F)C1 ZINC001144306998 1137270794 /nfs/dbraw/zinc/27/07/94/1137270794.db2.gz ZVQPOARTIJINFC-GFCCVEGCSA-N -1 2 336.151 3.525 20 10 EHCDLM CO[C@H]1CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C[C@H]1C ZINC000894902753 1022059519 /nfs/dbraw/zinc/05/95/19/1022059519.db2.gz LAGDUQLKZCKWPI-RNCFNFMXSA-N -1 2 348.668 3.665 20 10 EHCDLM COc1c(O)c(CNc2c(C)cc([NH+](C)C)cc2C)ccc1[N+](=O)[O-] ZINC000278515957 1031200181 /nfs/dbraw/zinc/20/01/81/1031200181.db2.gz QUAHOBQPCYLTNX-UHFFFAOYSA-N -1 2 345.399 3.604 20 10 EHCDLM CCSCc1ccc[nH+]c1NCc1ccc([N+](=O)[O-])c(OC)c1O ZINC000895689128 1024723389 /nfs/dbraw/zinc/72/33/89/1024723389.db2.gz UYYDHUSQVZJUCB-UHFFFAOYSA-N -1 2 349.412 3.569 20 10 EHCDLM C[C@H]([NH2+][C@@H](c1nccn1C)c1cccc(F)c1)c1cc(F)ccc1O ZINC000184960050 1032346728 /nfs/dbraw/zinc/34/67/28/1032346728.db2.gz SYTSDRNKVRGCSC-KPZWWZAWSA-N -1 2 343.377 3.844 20 10 EHCDLM COc1c(O)c(CN(C)Cc2ccc(Cl)s2)ccc1[N+](=O)[O-] ZINC000278238678 1029771306 /nfs/dbraw/zinc/77/13/06/1029771306.db2.gz NPDCYXPSXCCTOM-UHFFFAOYSA-N -1 2 342.804 3.656 20 10 EHCDLM Cn1cc(Br)cc1C[N@H+](C)Cc1c(O)cccc1Cl ZINC000770322004 1133410460 /nfs/dbraw/zinc/41/04/60/1133410460.db2.gz CGQAUWYDFRAOPD-UHFFFAOYSA-N -1 2 343.652 3.779 20 10 EHCDLM O=C(Nc1cccc(C(F)(F)F)c1O)c1cc(O)c([O-])c(Cl)c1 ZINC001193624664 1135160302 /nfs/dbraw/zinc/16/03/02/1135160302.db2.gz IUNDRRNMTUGJIG-UHFFFAOYSA-N -1 2 347.676 3.728 20 10 EHCDLM Oc1cc(F)c(Cl)cc1C[N@@H+]1CCC[C@@H](OCC(F)(F)F)C1 ZINC000816491467 1136724258 /nfs/dbraw/zinc/72/42/58/1136724258.db2.gz MUIFZNAIKMHKLI-SNVBAGLBSA-N -1 2 341.732 3.728 20 10 EHCDLM CO[C@@H]1CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C[C@H]1C ZINC000894902752 1022058502 /nfs/dbraw/zinc/05/85/02/1022058502.db2.gz LAGDUQLKZCKWPI-NOZJJQNGSA-N -1 2 348.668 3.665 20 10 EHCDLM O=S(=O)([N-]c1ccc(O)c(F)c1F)c1cc2ccccc2s1 ZINC001185454610 1134090595 /nfs/dbraw/zinc/09/05/95/1134090595.db2.gz QCOCHVUIBQFTPZ-UHFFFAOYSA-N -1 2 341.360 3.686 20 10 EHCDLM Oc1c(F)cc(Br)cc1C[N@@H+]1CCCC(F)(F)CC1 ZINC000715818716 1129602931 /nfs/dbraw/zinc/60/29/31/1129602931.db2.gz QNZLEANRUAGOJN-UHFFFAOYSA-N -1 2 338.167 3.915 20 10 EHCDLM Oc1cc(F)c(F)cc1CN1CC2(CC(OCc3ccccc3)C2)C1 ZINC001142527088 1033271841 /nfs/dbraw/zinc/27/18/41/1033271841.db2.gz KICREERUIFVGNR-UHFFFAOYSA-N -1 2 345.389 3.852 20 10 EHCDLM Cn1c(C[NH2+]Cc2c(O)ccc(Cl)c2F)nc2cc(F)ccc21 ZINC000790968253 1134487012 /nfs/dbraw/zinc/48/70/12/1134487012.db2.gz WQEIBDNYMDBWNW-UHFFFAOYSA-N -1 2 337.757 3.500 20 10 EHCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CCN(C)c3ccccc3C2)c1O ZINC001190801614 1134753332 /nfs/dbraw/zinc/75/33/32/1134753332.db2.gz KFGQEJXIZGYJIU-UHFFFAOYSA-N -1 2 344.842 3.700 20 10 EHCDLM COc1ccc2c(c1)C[N@@H+](Cc1cc(Br)ccc1O)C2 ZINC000692921064 1044064423 /nfs/dbraw/zinc/06/44/23/1044064423.db2.gz JUDIHLRAULIARO-UHFFFAOYSA-N -1 2 334.213 3.679 20 10 EHCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CC3(CCC3)[C@@H]2[C@@H]2CCCO2)c1O ZINC000810093621 1135920608 /nfs/dbraw/zinc/92/06/08/1135920608.db2.gz OIVLXIODCDVDDG-WMZOPIPTSA-N -1 2 349.858 3.782 20 10 EHCDLM COc1cc(C[N@@H+](C)Cc2c(O)ccc(Cl)c2F)cc(OC)c1 ZINC000792163410 1134660297 /nfs/dbraw/zinc/66/02/97/1134660297.db2.gz YZVNKRBSFSHFFW-UHFFFAOYSA-N -1 2 339.794 3.834 20 10 EHCDLM Oc1cc(F)c(Cl)cc1C[N@@H+]1CCC[C@H](OCC(F)(F)F)C1 ZINC000816491466 1136724324 /nfs/dbraw/zinc/72/43/24/1136724324.db2.gz MUIFZNAIKMHKLI-JTQLQIEISA-N -1 2 341.732 3.728 20 10 EHCDLM C[N@@H+](Cc1ccncc1)Cc1cc(Cl)cc(Br)c1O ZINC001141367521 1042657847 /nfs/dbraw/zinc/65/78/47/1042657847.db2.gz DKTPDJUUINWLRR-UHFFFAOYSA-N -1 2 341.636 3.835 20 10 EHCDLM CO[C@H]1CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C[C@@H]1C ZINC000894902764 1022058731 /nfs/dbraw/zinc/05/87/31/1022058731.db2.gz LAGDUQLKZCKWPI-ZANVPECISA-N -1 2 348.668 3.665 20 10 EHCDLM C[N@@H+](Cc1cccc(O)c1)Cc1cc(Br)cc(F)c1O ZINC001179845870 1133289990 /nfs/dbraw/zinc/28/99/90/1133289990.db2.gz YQVAVBBHTPQDJR-UHFFFAOYSA-N -1 2 340.192 3.631 20 10 EHCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CC3(CCC3)[C@H]2[C@H]2CCCO2)c1O ZINC000810093618 1135920558 /nfs/dbraw/zinc/92/05/58/1135920558.db2.gz OIVLXIODCDVDDG-SJLPKXTDSA-N -1 2 349.858 3.782 20 10 EHCDLM [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CCC[C@H](n2cc[nH+]c2)C1 ZINC000769314310 1133260166 /nfs/dbraw/zinc/26/01/66/1133260166.db2.gz XIGYSWNIAVHICT-ZDUSSCGKSA-N -1 2 326.227 3.733 20 10 EHCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CC3(CCC3)[C@H]2[C@@H]2CCCO2)c1O ZINC000810093616 1135920548 /nfs/dbraw/zinc/92/05/48/1135920548.db2.gz OIVLXIODCDVDDG-FUHWJXTLSA-N -1 2 349.858 3.782 20 10 EHCDLM Oc1cc(F)c(Br)cc1C[N@@H+]1CCC[C@H](C(F)F)C1 ZINC001144306938 1137270664 /nfs/dbraw/zinc/27/06/64/1137270664.db2.gz XDROFDTWKRVWRX-QMMMGPOBSA-N -1 2 338.167 3.771 20 10 EHCDLM Cc1cc(O)c(C[N@H+](C)Cc2nccn2CC(F)(F)F)cc1Cl ZINC000824701781 1137149298 /nfs/dbraw/zinc/14/92/98/1137149298.db2.gz GQOMKRNAJANKNP-UHFFFAOYSA-N -1 2 347.768 3.745 20 10 EHCDLM CO[C@@H]1CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C[C@@H]1C ZINC000894902757 1022059802 /nfs/dbraw/zinc/05/98/02/1022059802.db2.gz LAGDUQLKZCKWPI-TVQRCGJNSA-N -1 2 348.668 3.665 20 10 EHCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CC3(CCC3)[C@@H]2[C@H]2CCCO2)c1O ZINC000810093613 1135920640 /nfs/dbraw/zinc/92/06/40/1135920640.db2.gz OIVLXIODCDVDDG-AEFFLSMTSA-N -1 2 349.858 3.782 20 10 EHCDLM C[C@@H](NCc1nnc(C2CC2)s1)c1cccc(C(F)(F)F)c1O ZINC000840892389 1027585619 /nfs/dbraw/zinc/58/56/19/1027585619.db2.gz ZEBGYUCDUBAXHQ-MRVPVSSYSA-N -1 2 343.374 3.991 20 10 EHCDLM C[C@@H](c1ccsc1)N1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000765714293 1127731941 /nfs/dbraw/zinc/73/19/41/1127731941.db2.gz UKQCCERUAQMNDZ-ZDUSSCGKSA-N -1 2 336.888 3.986 20 10 EHCDLM C[C@H]([NH2+][C@H](c1nccn1C)c1cccc(F)c1)c1cc(F)ccc1O ZINC000184960015 1032347674 /nfs/dbraw/zinc/34/76/74/1032347674.db2.gz SYTSDRNKVRGCSC-SGTLLEGYSA-N -1 2 343.377 3.844 20 10 EHCDLM C[N@@H+](Cc1ccc2c(c1)OCCO2)Cc1cc(Cl)cc(F)c1O ZINC000775641852 1135381334 /nfs/dbraw/zinc/38/13/34/1135381334.db2.gz CPZHONUUNCBSQT-UHFFFAOYSA-N -1 2 337.778 3.588 20 10 EHCDLM